9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

C45H30S — CID 130189693

IUPAC9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
SMILESCC1(C)c2ccccc2-c2c1c(-c1c3ccccc3c(-c3ccccc3)c3ccccc13)cc1sc3cc4ccccc4cc3c21
InChIInChI=1S/C45H30S/c1-45(2)37-23-13-12-22-34(37)43-42-35-24-28-16-6-7-17-29(28)25-38(35)46-39(42)26-36(44(43)45)41-32-20-10-8-18-30(32)40(27-14-4-3-5-15-27)31-19-9-11-21-33(31)41/h3-26H,1-2H3
InChIKeyCGRXCPFZKGTSNJ-UHFFFAOYSA-N
MW602.80 g/mol
LogP13.15
Rot. Bonds2

About 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (PubChem CID 130189693) has the molecular formula C45H30S and a molecular weight of 602.80 g/mol. Its IUPAC name is 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
PubChem CID130189693
Molecular FormulaC45H30S
Molecular Weight602.80 g/mol
Exact Mass602.21
IUPAC Name9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
SMILESCC1(C)c2ccccc2-c2c1c(-c1c3ccccc3c(-c3ccccc3)c3ccccc13)cc1sc3cc4ccccc4cc3c21
InChIInChI=1S/C45H30S/c1-45(2)37-23-13-12-22-34(37)43-42-35-24-28-16-6-7-17-29(28)25-38(35)46-39(42)26-36(44(43)45)41-32-20-10-8-18-30(32)40(27-14-4-3-5-15-27)31-19-9-11-21-33(31)41/h3-26H,1-2H3
InChIKeyCGRXCPFZKGTSNJ-UHFFFAOYSA-N
XLogP13.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7,7,12,12-tetramethyl-6-(10-phenylanthracen-9-yl)indeno[1,2-c]fluorene
CID 158811185
9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
CID 130189861
3,3-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 130189750
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526
14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130189822
14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169035212
3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene
CID 159292854
8,8-dimethyl-5-phenyl-7,13-bis(3-phenylphenyl)indeno[1,2-a]anthracene
CID 140792291
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130186150
6,6,12,12-tetramethyl-5-[10-(4-phenylphenyl)anthracen-9-yl]indeno[1,2-b]fluorene
CID 159679931
6,6,12,12-tetramethyl-5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[1,2-b]fluorene
CID 160961587

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?
The IUPAC name of 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (CID 130189693) is 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.
What is the SMILES notation for 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?
The canonical SMILES for 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is CC1(C)c2ccccc2-c2c1c(-c1c3ccccc3c(-c3ccccc3)c3ccccc13)cc1sc3cc4ccccc4cc3c21.
What is the InChIKey of 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?
The InChIKey is CGRXCPFZKGTSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30S/c1-45(2)37-23-13-12-22-34(37)43-42-35-24-28-16-6-7-17-29(28)25-38(35)46-39(42)26-36(44(43)45)41-32-20-10-8-18-30(32)40(27-14-4-3-5-15-27)31-19-9-11-21-33(31)41/h3-26H,1-2H3.
What are the key properties of 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?
9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene has a molecular weight of 602.80 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 130189693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).